(2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

C16H20F5N3O3 — CID 126721972

IUPAC(2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nc(OC(C)C(F)(F)C(F)F)c(F)cc1CNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H20F5N3O3/c1-8(16(20,21)15(18)19)27-14-10(17)6-9(13(24-14)26-2)7-23-12(25)11-4-3-5-22-11/h6,8,11,15,22H,3-5,7H2,1-2H3,(H,23,25)/t8?,11-/m0/s1
InChIKeyUGMJMLSYOLGZHC-LYNSQETBSA-N
MW397.34 g/mol
LogP2.27
Rot. Bonds8

About (2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 126721972) has the molecular formula C16H20F5N3O3 and a molecular weight of 397.34 g/mol. Its IUPAC name is (2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID126721972
Molecular FormulaC16H20F5N3O3
Molecular Weight397.34 g/mol
Exact Mass397.14
IUPAC Name(2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nc(OC(C)C(F)(F)C(F)F)c(F)cc1CNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H20F5N3O3/c1-8(16(20,21)15(18)19)27-14-10(17)6-9(13(24-14)26-2)7-23-12(25)11-4-3-5-22-11/h6,8,11,15,22H,3-5,7H2,1-2H3,(H,23,25)/t8?,11-/m0/s1
InChIKeyUGMJMLSYOLGZHC-LYNSQETBSA-N
XLogP2.27
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 126721972) is (2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is COc1nc(OC(C)C(F)(F)C(F)F)c(F)cc1CNC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is UGMJMLSYOLGZHC-LYNSQETBSA-N. The full InChI is InChI=1S/C16H20F5N3O3/c1-8(16(20,21)15(18)19)27-14-10(17)6-9(13(24-14)26-2)7-23-12(25)11-4-3-5-22-11/h6,8,11,15,22H,3-5,7H2,1-2H3,(H,23,25)/t8?,11-/m0/s1.
What are the key properties of (2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 397.34 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126721972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).